Phase to compute a background contribution to a powder pattern using an interpolation. More...

Inheritance diagram for ObjCryst::PowderPatternBackground:

Collaboration diagram for ObjCryst::PowderPatternBackground:

Public Member Functions
	PowderPatternBackground (const PowderPatternBackground &)

virtual const string &	GetClassName () const
	Name for this class ("RefinableObj", "Crystal",...). More...

virtual void	SetParentPowderPattern (PowderPattern &)
	Set the PowderPattern object which uses this component. More...

virtual const CrystVector_REAL &	GetPowderPatternCalc () const
	Get the calculated powder pattern for this component. More...

virtual pair< const CrystVector_REAL , const RefinableObjClock >	GetPowderPatternIntegratedCalc () const
	Get the integrated values of the powder pattern. More...

void	ImportUserBackground (const string &filename)
	Import background points from a file (with two columns 2theta (or tof), intensity)

void	SetInterpPoints (const CrystVector_REAL tth, const CrystVector_REAL backgd)

const std::pair< const CrystVector_REAL , const CrystVector_REAL >	GetInterpPoints () const

virtual void	XMLOutput (ostream &os, int indent=0) const
	Output to stream in well-formed XML. More...

virtual void	XMLInput (istream &is, const XMLCrystTag &tag)
	Input From stream. More...

virtual void	GetGeneGroup (const RefinableObj &obj, CrystVector_uint &groupIndex, unsigned int &firstGroup) const
	Get the gene group assigned to each parameter. More...

virtual void	BeginOptimization (const bool allowApproximations=false, const bool enableRestraints=false)
	This should be called by any optimization class at the begining of an optimization. More...

virtual const CrystVector_REAL &	GetPowderPatternCalcVariance () const
	Get the variance associated to each point of the calculated powder pattern, for this component. More...

virtual pair< const CrystVector_REAL , const RefinableObjClock >	GetPowderPatternIntegratedCalcVariance () const
	Get the variance associated to each point of the calculated powder pattern, for this component (integrated version). More...

virtual bool	HasPowderPatternCalcVariance () const
	Does this component have a variance associated with each calculated point ? i.e., do we use maximum likelihood to take into account incomplete models ?

virtual void	TagNewBestConfig () const
	During a global optimization, tells the object that the current config is the latest "best" config. More...

void	OptimizeBayesianBackground ()
	Optimize the background using a Bayesian approach. More...

void	FixParametersBeyondMaxresolution (RefinableObj &obj)
	Fix parameters corresponding to points of the pattern that are not actually calculated. More...

Public Member Functions inherited from ObjCryst::PowderPatternComponent
	PowderPatternComponent (const PowderPatternComponent &)

const PowderPattern &	GetParentPowderPattern () const
	Get the PowderPattern object which uses this component. More...

PowderPattern &	GetParentPowderPattern ()
	Get the PowderPattern object which uses this component. More...

virtual std::map< RefinablePar *, CrystVector_REAL > &	GetPowderPattern_FullDeriv (std::set< RefinablePar * > &vPar)

virtual std::map< RefinablePar *, CrystVector_REAL > &	GetPowderPatternIntegrated_FullDeriv (std::set< RefinablePar * > &vPar)

bool	IsScalable () const
	Is this component scalable ? More...

const RefinableObjClock &	GetClockPowderPatternCalc () const
	Last time the powder pattern was calculated.

const list< pair< const REAL,const string > > &	GetPatternLabelList () const
	Get a list of labels for the pattern (usually reflection indexes). More...

Public Member Functions inherited from ObjCryst::RefinableObj
	RefinableObj ()
	Constructor.

	RefinableObj (const bool internalUseOnly)
	Constructor. More...

	RefinableObj (const RefinableObj &old)
	Defined not implemented... More...

virtual	~RefinableObj ()
	Destructor.

virtual const string &	GetName () const
	Name of the object.

virtual void	SetName (const string &name)
	Name of the object.

void	operator= (const RefinableObj &old)
	Defined not implemented... More...

void	PrepareForRefinement () const
	Find which parameters are used and not fixed, for a refinement /optimization. More...

void	FixAllPar ()
	Fix All parameters.

void	UnFixAllPar ()
	UnFix All parameters.

void	SetParIsFixed (const long parIndex, const bool fix)
	Fix/un-fix one parameter from its #.

void	SetParIsFixed (const string &parName, const bool fix)
	Fix/un-fix one parameter from its name.

void	SetParIsFixed (const RefParType *type, const bool fix)
	Fix/un-fix one family of parameters.

void	SetParIsUsed (const string &parName, const bool use)
	Set whether a parameter is used.

void	SetParIsUsed (const RefParType *type, const bool use)
	Set whether a family of parameters is used.

long	GetNbPar () const
	Total number of refinable parameter in the object. More...

long	GetNbParNotFixed () const
	Total number of non-fixed parameters. Is initialized by PrepareForRefinement()

RefinablePar &	GetPar (const long i)
	Access all parameters in the order they were inputted.

const RefinablePar &	GetPar (const long i) const
	Access all parameters in the order they were inputted.

RefinablePar &	GetPar (const string &name)
	Access all parameters from their name.

const RefinablePar &	GetPar (const string &name) const
	Access all parameters from their name.

RefinablePar &	GetPar (const REAL *)
	Access parameter from its adress.

const RefinablePar &	GetPar (const REAL *) const
	Access parameter from its adress.

RefinablePar &	GetParNotFixed (const long i)
	Access all parameters in the order they were inputted, skipping fixed parameters. More...

const RefinablePar &	GetParNotFixed (const long i) const
	Access all parameters in the order they were inputed, skipping fixed parameters. More...

void	AddPar (const RefinablePar &newRefPar)
	Add a refinable parameter. More...

void	AddPar (RefinablePar *newRefPar)
	Add a refinable parameter. More...

void	AddPar (RefinableObj &newRefParList, const bool copyParam=false)
	Add all the parameters in another RefinableObj. More...

vector< RefinablePar * >::iterator	RemovePar (RefinablePar *refPar)
	Remove a refinable parameter. More...

virtual void	Print () const

unsigned long	CreateParamSet (const string name="") const
	Save the current set of refined values in a new set. More...

void	ClearParamSet (const unsigned long id) const
	Erase the param set with the given id, releasing memory.

void	SaveParamSet (const unsigned long id) const
	Save the current set of refined values over a previously-created set of saved values. More...

void	RestoreParamSet (const unsigned long id)
	Restore a saved set of values. More...

const CrystVector_REAL &	GetParamSet (const unsigned long setId) const
	Access one save refpar set. More...

CrystVector_REAL &	GetParamSet (const unsigned long setId)
	Access one save refpar set. More...

REAL	GetParamSet_ParNotFixedHumanValue (const unsigned long setId, const long parNumber) const
	Access the (human) value of one refined parameter in a saved set of parameters. More...

const void	EraseAllParamSet ()
	Erase all saved refpar sets. More...

const string &	GetParamSetName (const unsigned long setId) const
	Get the name associated to a refpar set. More...

void	SetLimitsAbsolute (const string &parName, const REAL min, const REAL max)
	Change the limits for a given parameter, giving absolute new limits.

void	SetLimitsAbsolute (const RefParType *type, const REAL min, const REAL max)
	Change the limits for a category of parameters, giving absolute new limits.

void	SetLimitsRelative (const string &parName, const REAL min, const REAL max)
	Change the limits for a given parameter, giving relative new limits (eg giving -.1 and +.1 will set new limits at the current value + min and current value + max) Thus min should logically be <0 and max >0. More...

void	SetLimitsRelative (const RefParType *type, const REAL min, const REAL max)
	Change the limits for a category of parameters, giving relative new limits (eg giving -.1 and +.1 will set new limits at the current value + min and current value + max). More...

void	SetLimitsProportional (const string &parName, const REAL min, const REAL max)
	Change the limits for a given parameter, proportionnaly to the current value. More...

void	SetLimitsProportional (const RefParType *type, const REAL min, const REAL max)
	Change the limits for a category of parameters, proportionnaly to their current value. More...

void	SetGlobalOptimStep (const RefParType *type, const REAL step)
	Change the maximum step to use during Global Optimization algorithms.

ObjRegistry< RefinableObj > &	GetSubObjRegistry ()
	Access to the registry of RefinableObj used by this object.

const ObjRegistry< RefinableObj > &	GetSubObjRegistry () const
	Access to the registry of RefinableObj used by this object.

virtual void	RegisterClient (RefinableObj &) const
	Register a new object using this object. More...

virtual void	DeRegisterClient (RefinableObj &) const
	Deregister an object (which not any more) using this object.

virtual const ObjRegistry < RefinableObj > &	GetClientRegistry () const
	Get the list of clients.

virtual ObjRegistry < RefinableObj > &	GetClientRegistry ()
	Get the list of clients.

bool	IsBeingRefined () const
	Is the object being refined ? (Can be refined by one algorithm at a time only.)

virtual void	EndOptimization ()
	This should be called by any optimization class at the end of an optimization. More...

virtual void	SetApproximationFlag (const bool allow)
	Enable or disable numerical approximations. More...

virtual void	RandomizeConfiguration ()
	Randomize Configuration (before a global optimization). More...

virtual void	GlobalOptRandomMove (const REAL mutationAmplitude, const RefParType *type=gpRefParTypeObjCryst)
	Make a random move of the current configuration. More...

void	BeginGlobalOptRandomMove ()
	Raise a flag, to be sure not to make a random change more than once in each RefinableObj. More...

virtual REAL	GetLogLikelihood () const
	Get -log(likelihood) of the current configuration for the object. More...

virtual unsigned int	GetNbLSQFunction () const
	Number of LSQ functions.

virtual const CrystVector_REAL &	GetLSQCalc (const unsigned int) const
	Get the current calculated value for the LSQ function.

virtual const CrystVector_REAL &	GetLSQObs (const unsigned int) const
	Get the observed values for the LSQ function.

virtual const CrystVector_REAL &	GetLSQWeight (const unsigned int) const
	Get the weight values for the LSQ function.

virtual const CrystVector_REAL &	GetLSQDeriv (const unsigned int, RefinablePar &)
	Get the first derivative values for the LSQ function, for a given parameter. More...

virtual std::map< RefinablePar *, CrystVector_REAL > &	GetLSQ_FullDeriv (const unsigned int, std::set< RefinablePar * > &vPar)
	Get the first derivative for the LSQ function for each parameter supplied in a list. More...

void	ResetParList ()
	Re-init the list of refinable parameters, removing all parameters. More...

virtual void	UpdateDisplay () const
	If there is an interface, this should be automatically be called each time there is a 'new, significant' configuration to report. More...

unsigned int	GetNbOption () const
	Number of Options for this object.

RefObjOpt &	GetOption (const unsigned int i)
	Access to the options.

const RefObjOpt &	GetOption (const unsigned int i) const
	const access to the options

void	SetDeleteRefParInDestructor (const bool b)
	Set this object not to delete its list of parameters when destroyed. More...

const RefinableObjClock &	GetRefParListClock () const
	What was the last time a RefinablePar was added/removed ? More...

virtual REAL	GetRestraintCost () const
	Get the restraint cost (overall penalty of all restraints) More...

void	AddRestraint (Restraint *pNewRestraint)
	Add a new restraint. More...

vector< Restraint * >::iterator	RemoveRestraint (Restraint *pRestraint)
	Remove a restraint from the list of known restraints. More...

const RefinableObjClock &	GetClockMaster () const
	This clocks records any change in the object. See refinableObj::mClockMaster.

Protected Member Functions
virtual void	CalcPowderPattern () const
	Calc the powder pattern. More...

virtual void	CalcPowderPattern_FullDeriv (std::set< RefinablePar * > &vPar)

virtual void	CalcPowderPatternIntegrated () const

virtual void	CalcPowderPatternIntegrated_FullDeriv (std::set< RefinablePar * > &vPar)
	Calc the integrated powder pattern. More...

virtual void	Prepare ()

virtual const CrystVector_long &	GetBraggLimits () const
	Get the pixel positions separating the integration intervals around reflections. More...

virtual void	SetMaxSinThetaOvLambda (const REAL max)
	Set the maximum value for sin(theta)/lambda. More...

void	InitRefParList ()

void	InitOptions ()

void	InitSpline () const

Protected Member Functions inherited from ObjCryst::PowderPatternComponent
const RefinableObjClock &	GetClockPowderPatternCalcVariance () const
	Last time the variance on the pattern was actually calculated.

const RefinableObjClock &	GetClockBraggLimits () const
	Get last time the Bragg Limits were changed.

Protected Member Functions inherited from ObjCryst::RefinableObj
long	FindPar (const string &name) const
	Find a refinable parameter with a given name.

long	FindPar (const REAL *) const
	Find a refinable parameter from the adress of its value.

void	AddSubRefObj (RefinableObj &)

void	RemoveSubRefObj (RefinableObj &)

void	AddOption (RefObjOpt *opt)

map< unsigned long, pair < CrystVector_REAL, string > >::iterator	FindParamSet (unsigned long id) const
	Find a parameter set with a given id (and check if it is there)

Protected Attributes
int	mBackgroundNbPoint
	Number of fitting points for background.

CrystVector_REAL	mBackgroundInterpPointX
	Vector of 2theta values for the fitting points of the background.

CrystVector_REAL	mBackgroundInterpPointIntensity
	Values of background at interpolating points.

CrystVector_long	mPointOrder
	Subscript of the points, sorted the correct order, taking into account the type of radiation (monochromatic/TOF). More...

CrystVector_REAL	mvSplinePixel
	Vector of pixel values between each interval, for faster CubicSpline calculations. More...

CubicSpline	mvSpline
	Spline used for interpolation. More...

RefinableObjClock	mClockBackgroundPoint
	Modification of the interpolated points.

RefinableObjClock	mClockSpline
	Initialization of the spline.

REAL	mMaxSinThetaOvLambda
	Maximum sin(theta)/lambda for all calculations (10 by default). More...

REAL	mModelVariance
	Constant error (sigma) on the calculated pattern, due to an incomplete model.

RefObjOpt	mInterpolationModel
	Type of interpolation performed: linear or cubic spline.

Protected Attributes inherited from ObjCryst::PowderPatternComponent
CrystVector_REAL	mPowderPatternCalc
	The calculated component of a powder pattern. More...

CrystVector_REAL	mPowderPatternIntegratedCalc
	The calculated powder pattern, integrated.

CrystVector_REAL	mPowderPatternCalcVariance
	The variance associated to each point of the calculated powder pattern.

CrystVector_REAL	mPowderPatternIntegratedCalcVariance
	The variance associated to each point of the calculated powder pattern, integrated.

CrystVector_long	mIntegratedReflLimits
	Interval limits around each reflection, for integrated R-factors.

bool	mIsScalable
	Scalable ? (crystal phase = scalable, background= not scalable)

RefinableObjClock	mClockPowderPatternCalc
	When was the powder pattern last computed ?

RefinableObjClock	mClockPowderPatternIntegratedCalc
	When was the 'integrated' powder pattern last computed ?

RefinableObjClock	mClockPowderPatternVarianceCalc
	When was the powder pattern variance last computed ?

RefinableObjClock	mClockPowderPatternIntegratedVarianceCalc
	When was the 'integrated' powder pattern variance last computed ?

PowderPattern *	mpParentPowderPattern
	The PowderPattern object in which this component is included.

RefinableObjClock	mClockBraggLimits
	Get last time the Bragg Limits were changed.

list< pair< const REAL,const string > >	mvLabel
	The labels associated to different points of the pattern.

std::map< RefinablePar *, CrystVector_REAL >	mPowderPattern_FullDeriv

std::map< RefinablePar *, CrystVector_REAL >	mPowderPatternIntegrated_FullDeriv

Protected Attributes inherited from ObjCryst::RefinableObj
string	mName
	Name for this RefinableObject. Should be unique, at least in the same scope.+.

vector< RefinablePar * >	mvpRefPar
	Vector of pointers to the refinable parameters.

vector< Restraint * >	mvpRestraint
	Vector of pointers to the restraints for this object. More...

map< unsigned long, pair < CrystVector_REAL, string > >	mvpSavedValuesSet
	Map of (index,pointers to arrays) used to save sets of values for all parameters. More...

long	mNbRefParNotFixed
	Total of not-fixed parameters.

CrystVector_long	mRefparNotFixedIndex
	Index of not-fixed parameters.

int	mOptimizationDepth
	Is the object being refined or optimized ? if mOptimizationDepth=0, no optimization is taking place. More...

ObjRegistry< RefinableObj >	mSubObjRegistry
	Registry of RefinableObject needed for this object (owned by this object or not)

ObjRegistry< RefinableObj >	mClientObjRegistry
	Registry of RefinableObject using this object. More...

ObjRegistry< RefObjOpt >	mOptionRegistry
	List of options for this object. More...

bool	mDeleteRefParInDestructor
	If true (the default), then all RefinablePar will be deleted when the the object is deleted. More...

RefinableObjClock	mRefParListClock
	Last time the RefinableParList was modified (a parameter added or removed).

bool	mRandomMoveIsDone

CrystVector_REAL	mLSQDeriv
	Temporary array used to return derivative values of the LSQ function for given parameters. More...

std::map< unsigned int, std::map< RefinablePar *, CrystVector_REAL > >	mLSQ_FullDeriv
	Temporary map to return the derivative of the LSQ function versus a list of parameters. More...

RefinableObjClock	mClockMaster
	Master clock, which is changed whenever the object has been altered. More...

Friends
class	PowderPattern

Detailed Description

Phase to compute a background contribution to a powder pattern using an interpolation.

Currently only linear interpolation is available. (in the works: cubic spline interpolation background)

Definition at line 198 of file PowderPattern.h.

Member Function Documentation

void ObjCryst::PowderPatternBackground::BeginOptimization	(	const bool	allowApproximations = `false`,
		const bool	enableRestraints = `false`
	)

virtual

This should be called by any optimization class at the begining of an optimization.

This will also check that everything is ready, eg call the RefinableObj::Prepare() function. This also affects all sub-objects.

Note: this may be called several time for some objects which are used by several other objects, or for nested optimizations (e.g. least-squares optimizations inside a global one).; EndOptimization() must be called at the end of the optimization, the same number of time BeginOptimization() was called !

Parameters

allowApproximations	if true, then the object can use faster but less precise functions during the optimization. This is useful for global optimization not using derivatives.
enableRestraints	xrefitem deprecated 28.

Reimplemented from ObjCryst::RefinableObj.

Definition at line 329 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::CalcPowderPattern ( ) const

protectedvirtual

Calc the powder pattern.

As always, recomputation is only done if necessary (ie if a parameter has changed since the last computation)

Implements ObjCryst::PowderPatternComponent.

Definition at line 418 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::CalcPowderPatternIntegrated_FullDeriv ( std::set< RefinablePar * > & vPar )

protectedvirtual

Calc the integrated powder pattern.

This should be optimized so that the full powder pattern is not explicitely computed.

Reimplemented from ObjCryst::PowderPatternComponent.

Definition at line 564 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::FixParametersBeyondMaxresolution ( RefinableObj & obj )

Fix parameters corresponding to points of the pattern that are not actually calculated.

This is necessary for modelling using splines, to avoid divergence of interpolation points during least squares optimization.

Parameters

obj	the object in which are parameters to be fixed. Normally this will be the PowderPatternBackground object itself, but it can also be the parameter list copied such as in a LSQNumObj.

Definition at line 406 of file PowderPattern.cpp.

const CrystVector_long & ObjCryst::PowderPatternBackground::GetBraggLimits ( ) const

protectedvirtual

Get the pixel positions separating the integration intervals around reflections.

Returns: : an array with the pixel positions, empty if this component has no peaks. The positions should be in increasing order, but could go beyond the pattern limits.

Implements ObjCryst::PowderPatternComponent.

Definition at line 610 of file PowderPattern.cpp.

const string & ObjCryst::PowderPatternBackground::GetClassName ( ) const

virtual

Name for this class ("RefinableObj", "Crystal",...).

This is only useful to distinguish different classes when picking up objects from the RefinableObj Global Registry

Reimplemented from ObjCryst::PowderPatternComponent.

Definition at line 203 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::GetGeneGroup	(	const RefinableObj &	obj,
		CrystVector_uint &	groupIndex,
		unsigned int &	firstGroup
	)		const

virtual

Get the gene group assigned to each parameter.

Each parameter (a gene in terms of genetic algorithms) can be assigned to a gene group. Thus when mating two configurations, genes will be exchanged by groups. By default (in the base RefinabeObj class), each parameter is alone in its group. Derived classes can group genes for a better s** life.

The number identifying a gene group only has a meaning in a given object. It can also change on subsequent calls, and thus is not unique.

Parameters

obj	the , supplied by an algorithm class (OptimizationObj,..), which contains a list of parameters, some of which (but possibly all or none) are parameters belonging to this object.
groupIndex	a vector of unsigned integers, one for each parameter in the input object, giving an unsigned integer value as gene group index. At the beginning this vector should contain only zeros (no group assigned).
firstGroup	this is the number of groups which have already been assigned, plus one. The gene groups returned by this object will start from this value, and increment firstGroup for each gene group used, so that different RefinableObj cannot share a gene group.

Note: this function is not optimized, and should only be called at the beginning of a refinement.

Reimplemented from ObjCryst::RefinableObj.

Definition at line 313 of file PowderPattern.cpp.

const CrystVector_REAL & ObjCryst::PowderPatternBackground::GetPowderPatternCalc ( ) const

virtual

Get the calculated powder pattern for this component.

Note that the pattern is not scaled.

Implements ObjCryst::PowderPatternComponent.

Definition at line 219 of file PowderPattern.cpp.

const CrystVector_REAL & ObjCryst::PowderPatternBackground::GetPowderPatternCalcVariance ( ) const

virtual

Get the variance associated to each point of the calculated powder pattern, for this component.

Warning: : this is experimental, with the aim of using Maximum Likelihood to improve structure determination.

Implements ObjCryst::PowderPatternComponent.

Definition at line 335 of file PowderPattern.cpp.

pair< const CrystVector_REAL *, const RefinableObjClock * > ObjCryst::PowderPatternBackground::GetPowderPatternIntegratedCalc ( ) const

virtual

Get the integrated values of the powder pattern.

Note: : the integration intervals are those given by the parent PowderPattern, so that all PowderPatternComponent's intervals are taken into account

This avoids explicitely calculating the full profile powder pattern.

Implements ObjCryst::PowderPatternComponent.

Definition at line 226 of file PowderPattern.cpp.

pair< const CrystVector_REAL *, const RefinableObjClock * > ObjCryst::PowderPatternBackground::GetPowderPatternIntegratedCalcVariance ( ) const

virtual

Get the variance associated to each point of the calculated powder pattern, for this component (integrated version).

Warning: : this is experimental, with the aim of using Maximum Likelihood to improve structure determination.

Implements ObjCryst::PowderPatternComponent.

Definition at line 342 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::OptimizeBayesianBackground ( )

Optimize the background using a Bayesian approach.

The background parameters must be un-fixed before.

The minimization will a maximum of 50 Simplex runs (see the SimplexObj documentation), each with 200 cycles.

See the class documentation for PowderPatternBackgroundBayesianMinimiser.

Definition at line 362 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::Prepare ( )

protectedvirtual

This will be called by the parent PowderPattern object, before calculating the first powder pattern. Or maybe it should be called automatically by the object itself...

Implements ObjCryst::PowderPatternComponent.

Definition at line 607 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::SetMaxSinThetaOvLambda ( const REAL max )

protectedvirtual

Set the maximum value for sin(theta)/lambda.

All data above still exist but are ignored for all calculations.

Implements ObjCryst::PowderPatternComponent.

Definition at line 617 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::SetParentPowderPattern ( PowderPattern & )

virtual

Set the PowderPattern object which uses this component.

This sets all necessary pattern parameters (2theta/tof range, wavelength, radiation type...) accordingly.

Implements ObjCryst::PowderPatternComponent.

Definition at line 209 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::TagNewBestConfig ( ) const

virtual

During a global optimization, tells the object that the current config is the latest "best" config.

This can be used by the object to make more intellingent random moves (use with caution: highly experimental !).

Reimplemented from ObjCryst::RefinableObj.

Definition at line 358 of file PowderPattern.cpp.

void ObjCryst::PowderPatternBackground::XMLInput	(	istream &	is,
		const XMLCrystTag &	tag
	)

virtual

Input From stream.

Todo:: Add an bool XMLInputTag(is,tag) function to recognize all the tags from the stream. So that each inherited class can use the XMLInputTag function from its parent (ie take advantage of inheritance). The children class would first try to interpret the tag, then if unsuccessful would pass it to its parent (thus allowing overloading), etc...

Reimplemented from ObjCryst::RefinableObj.

Definition at line 1534 of file ObjCryst/IO.cpp.

void ObjCryst::PowderPatternBackground::XMLOutput	(	ostream &	os,
		int	indent = `0`
	)		const

virtual

Output to stream in well-formed XML.

Todo:: Use inheritance.. as for XMLInputTag()...

Reimplemented from ObjCryst::RefinableObj.

Definition at line 1488 of file ObjCryst/IO.cpp.

Member Data Documentation

REAL ObjCryst::PowderPatternBackground::mMaxSinThetaOvLambda

protected

Maximum sin(theta)/lambda for all calculations (10 by default).

This keeps all data in memory, but only the part which is below the max is calculated.

Definition at line 283 of file PowderPattern.h.

CrystVector_long ObjCryst::PowderPatternBackground::mPointOrder

mutableprotected

Subscript of the points, sorted the correct order, taking into account the type of radiation (monochromatic/TOF).

Definition at line 264 of file PowderPattern.h.

CubicSpline ObjCryst::PowderPatternBackground::mvSpline

mutableprotected

Spline used for interpolation.

Mutable since it copies information from mBackgroundInterpPointX and mBackgroundInterpPointIntensity.

Definition at line 271 of file PowderPattern.h.

CrystVector_REAL ObjCryst::PowderPatternBackground::mvSplinePixel

mutableprotected

Vector of pixel values between each interval, for faster CubicSpline calculations.

Mutable since it copies information from mBackgroundInterpPointX.

Definition at line 267 of file PowderPattern.h.

The documentation for this class was generated from the following files:

Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Detailed Description

Member Function Documentation

Member Data Documentation